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EMD534085

CAT: 0931-TQ0314-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0314-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
858668-07-2
Target
Kinesin
Related Pathways
Cytoskeletal Signaling
Bioactivity
EMD534085 is an effective and selective mitotic kinesin-5 inhibitor (IC50: 8 nM) .
Smiles
[H][C@@]12CC[C@H](CNC(=O)NCCN(C)C)O[C@]1([H])c1cc(ccc1N[C@H]2c1ccccc1)C(F)(F)F
Molecular Formula
C25H31F3N4O2
Molecular Weight
476.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Emd-534085

a kinesin-5 inhibitor; structure in first source

CAS Number858668-07-2
PubChem CID23634407
IUPAC Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[2-(dimethylamino)ethyl]urea
Molecular FormulaC25H31F3N4O2
Molecular Weight476.5
XLogP3.8
Topological Polar Surface Area65.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity671
SMILES
CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](NC3=C([C@H]2O1)C=C(C=C3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChIKey
MARIUIDCPUZLKZ-FUKQBSRTSA-N
Chemical Structure
2D Structure
2D structure of Emd-534085
CAS: 858668-07-2
CID: 23634407
Formula: C25H31F3N4O2
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass476.23991073
Monoisotopic Mass476.23991073
Topological Polar Surface Area65.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19178852-01EMD534085
A15956-100EMD534085 100mg
A15956-25EMD534085 25mg
A15956-50EMD534085 50mg
A15956-5EMD534085 5mg
A15956-1EMD534085 1mg
A15956-10EMD534085 10mg

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